6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C16H19FN4O2 — CID 7678349

IUPAC6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC[C@@H](C)N1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN4O2/c1-3-10(2)20-8-13-14(18-9-20)21(16(23)19-15(13)22)12-6-4-11(17)5-7-12/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,22,23)/t10-/m1/s1
InChIKeyNQWYSUYQAPZPBP-SNVBAGLBSA-N
MW318.35 g/mol
LogP1.65
Rot. Bonds3

About 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7678349) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7678349
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC[C@@H](C)N1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN4O2/c1-3-10(2)20-8-13-14(18-9-20)21(16(23)19-15(13)22)12-6-4-11(17)5-7-12/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,22,23)/t10-/m1/s1
InChIKeyNQWYSUYQAPZPBP-SNVBAGLBSA-N
XLogP1.65
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(2R)-butan-2-yl]-1-(2-methylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7660222
6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7659940
1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 7692772
6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 29057750
6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692733
1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 28913833
1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 5297052
6-[(1S)-1-phenylethyl]-1-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7710968
4-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 144662384
1-butan-2-yl-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598288
1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7680471
6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647807

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7678349) is 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC[C@@H](C)N1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C1.
What is the InChIKey of 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NQWYSUYQAPZPBP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-3-10(2)20-8-13-14(18-9-20)21(16(23)19-15(13)22)12-6-4-11(17)5-7-12/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,22,23)/t10-/m1/s1.
What are the key properties of 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 318.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7678349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).